2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}acetamide

• ChemBase ID: 603969
• Molecular Formular: C18H30N6O2S
• Molecular Mass: 394.5348
• Monoisotopic Mass: 394.21509523
• SMILES: n1c([nH]nc1C)SCCNC(=O)CC1N(CC2CCCCC2)CCNC1=O
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC1CCCCC1)NCCSc1[nH]nc(n1)C
• InChI: InChI=1S/C18H30N6O2S/c1-13-21-18(23-22-13)27-10-8-19-16(25)11-15-17(26)20-7-9-24(15)12-14-5-3-2-4-6-14/h14-15H,2-12H2,1H3,(H,19,25)(H,20,26)(H,21,22,23)
• InChIKey: RDMQJVKLJMXACT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}acetamide
• IUPAC Traditional name: 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethyl}acetamide
• Synonyms: 2-[1-(cyclohexylmethyl)-3-oxo-2-piperazinyl]-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]ethyl}acetamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.830767
• Log P: 1.0350273
• Molar Refractivity: 107.8261 cm^3
• Polarizability: 41.234264 Å^3
• Polar Surface Area: 103.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 8.451352
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.8479185

供应商提供(Chembridge)

• Log P: 2.97
• LOG S: -2.49
• Polar Surface Area: 103.01 Å^2
• Rotatable Bonds: 8
• H Acceptors: 5
• H Donor: 3